propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C16H20ClN5O2 — CID 53386181

IUPACpropan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C16H20ClN5O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4/h5-11H,1-4H3,(H,19,20)/b6-5-
InChIKeyHCCYKWOUYMBJMP-WAYWQWQTSA-N
MW349.82 g/mol
LogP3.24
Rot. Bonds6

About propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386181) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386181
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Namepropan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1
InChIInChI=1S/C16H20ClN5O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4/h5-11H,1-4H3,(H,19,20)/b6-5-
InChIKeyHCCYKWOUYMBJMP-WAYWQWQTSA-N
XLogP3.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386181) is propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Nc1cc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc(Cl)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is HCCYKWOUYMBJMP-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-10(2)19-14-8-12(7-13(17)20-14)16-18-9-22(21-16)6-5-15(23)24-11(3)4/h5-11H,1-4H3,(H,19,20)/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 349.82 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[2-chloro-6-(propan-2-ylamino)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).